diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate

C17H25NO6S — CID 5007632

IUPACdiethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
SMILESCCCCc1ccc(S(=O)(=O)NC(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H25NO6S/c1-4-7-8-13-9-11-14(12-10-13)25(21,22)18-15(16(19)23-5-2)17(20)24-6-3/h9-12,15,18H,4-8H2,1-3H3
InChIKeyAYSKHVLYEZGVJT-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.80
Rot. Bonds10

About diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate

diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate (PubChem CID 5007632) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
PubChem CID5007632
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namediethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
SMILESCCCCc1ccc(S(=O)(=O)NC(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C17H25NO6S/c1-4-7-8-13-9-11-14(12-10-13)25(21,22)18-15(16(19)23-5-2)17(20)24-6-3/h9-12,15,18H,4-8H2,1-3H3
InChIKeyAYSKHVLYEZGVJT-UHFFFAOYSA-N
XLogP1.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
CID 3752840
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
4-butylbenzenesulfonohydrazide
CID 17255521
N-(4-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2954412
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 4-[4-[1-[(4-chlorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 23353907
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
trimethyl-[(2R)-4-oxo-2-[(4-pentylphenyl)sulfonylamino]-4-phenylmethoxybutyl]azanium
CID 68744071
ethyl 4-[(4-hexylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 84556985
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate (CID 5007632) is diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate is CCCCc1ccc(S(=O)(=O)NC(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate?
The InChIKey is AYSKHVLYEZGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-4-7-8-13-9-11-14(12-10-13)25(21,22)18-15(16(19)23-5-2)17(20)24-6-3/h9-12,15,18H,4-8H2,1-3H3.
What are the key properties of diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate?
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate has a molecular weight of 371.46 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate is sourced from PubChem (CID 5007632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).